2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one

C31H35N9O4 — CID 164749666

IUPAC2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
SMILESCOCCN1CCn2nc(Nc3cc(-c4ccnc(-n5ncn6c7c(cc6c5=O)CCCC7)c4CO)cn(C)c3=O)cc2C1
InChIInChI=1S/C31H35N9O4/c1-36-16-21(13-25(30(36)42)34-28-15-22-17-37(11-12-44-2)9-10-39(22)35-28)23-7-8-32-29(24(23)18-41)40-31(43)27-14-20-5-3-4-6-26(20)38(27)19-33-40/h7-8,13-16,19,41H,3-6,9-12,17-18H2,1-2H3,(H,34,35)
InChIKeyNQHWGYKWJLQZHO-UHFFFAOYSA-N
MW597.68 g/mol
LogP2.02
Rot. Bonds8

About 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one

2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (PubChem CID 164749666) has the molecular formula C31H35N9O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
PubChem CID164749666
Molecular FormulaC31H35N9O4
Molecular Weight597.68 g/mol
Exact Mass597.28
IUPAC Name2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
SMILESCOCCN1CCn2nc(Nc3cc(-c4ccnc(-n5ncn6c7c(cc6c5=O)CCCC7)c4CO)cn(C)c3=O)cc2C1
InChIInChI=1S/C31H35N9O4/c1-36-16-21(13-25(30(36)42)34-28-15-22-17-37(11-12-44-2)9-10-39(22)35-28)23-7-8-32-29(24(23)18-41)40-31(43)27-14-20-5-3-4-6-26(20)38(27)19-33-40/h7-8,13-16,19,41H,3-6,9-12,17-18H2,1-2H3,(H,34,35)
InChIKeyNQHWGYKWJLQZHO-UHFFFAOYSA-N
XLogP2.02
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The IUPAC name of 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (CID 164749666) is 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is COCCN1CCn2nc(Nc3cc(-c4ccnc(-n5ncn6c7c(cc6c5=O)CCCC7)c4CO)cn(C)c3=O)cc2C1.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
The InChIKey is NQHWGYKWJLQZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O4/c1-36-16-21(13-25(30(36)42)34-28-15-22-17-37(11-12-44-2)9-10-39(22)35-28)23-7-8-32-29(24(23)18-41)40-31(43)27-14-20-5-3-4-6-26(20)38(27)19-33-40/h7-8,13-16,19,41H,3-6,9-12,17-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?
2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one has a molecular weight of 597.68 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is sourced from PubChem (CID 164749666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).